ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate

C19H19N3O4S2 — CID 23935863

IUPACethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate
SMILESCCOC(=O)CCCn1c(-c2cccs2)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4S2/c1-2-26-18(23)10-5-11-21-16(17-9-6-12-27-17)13-28-19(21)20-14-7-3-4-8-15(14)22(24)25/h3-4,6-9,12-13H,2,5,10-11H2,1H3/b20-19-
InChIKeyYNDJTCKPUVNZAF-VXPUYCOJSA-N
MW417.51 g/mol
LogP4.76
Rot. Bonds8

About ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate

ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate (PubChem CID 23935863) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate
PubChem CID23935863
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Nameethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate
SMILESCCOC(=O)CCCn1c(-c2cccs2)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4S2/c1-2-26-18(23)10-5-11-21-16(17-9-6-12-27-17)13-28-19(21)20-14-7-3-4-8-15(14)22(24)25/h3-4,6-9,12-13H,2,5,10-11H2,1H3/b20-19-
InChIKeyYNDJTCKPUVNZAF-VXPUYCOJSA-N
XLogP4.76
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23741646
3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23769735
1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole
CID 10616589
1-[3-[2-(2-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
CID 2418953
4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23795704
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23768420
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate
CID 10567485
ethyl 2-[4-(4-ethylphenyl)-2-phenylimino-1,3-thiazol-3-yl]acetate
CID 4993132
ethyl 2-[3-(2-hydroxyethyl)-2-phenylimino-1,3-thiazol-4-yl]acetate
CID 45148706
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate?
The IUPAC name of ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate (CID 23935863) is ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate is CCOC(=O)CCCn1c(-c2cccs2)cs/c1=N\c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate?
The InChIKey is YNDJTCKPUVNZAF-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-2-26-18(23)10-5-11-21-16(17-9-6-12-27-17)13-28-19(21)20-14-7-3-4-8-15(14)22(24)25/h3-4,6-9,12-13H,2,5,10-11H2,1H3/b20-19-.
What are the key properties of ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate?
ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate has a molecular weight of 417.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-nitrophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]butanoate is sourced from PubChem (CID 23935863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).